1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone

C21H27N3O2 — CID 90970787

IUPAC1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone
SMILESCCc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C(C)=O
InChIInChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,12,16,18,20,22-23,26H,3,6-7,10-11H2,1-2H3/t16-,18-,20-/m1/s1
InChIKeyHDCZHJBOKKIDQL-YVWKXTFCSA-N
MW353.47 g/mol
LogP3.96
Rot. Bonds2

About 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone

1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone (PubChem CID 90970787) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone
PubChem CID90970787
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone
SMILESCCc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C(C)=O
InChIInChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,12,16,18,20,22-23,26H,3,6-7,10-11H2,1-2H3/t16-,18-,20-/m1/s1
InChIKeyHDCZHJBOKKIDQL-YVWKXTFCSA-N
XLogP3.96
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone (CID 90970787) is 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone is CCc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C(C)=O.
What is the InChIKey of 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone?
The InChIKey is HDCZHJBOKKIDQL-YVWKXTFCSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,12,16,18,20,22-23,26H,3,6-7,10-11H2,1-2H3/t16-,18-,20-/m1/s1.
What are the key properties of 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone?
1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5aR,9aR)-4-(2-ethylphenyl)-3-hydroxy-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 90970787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).